[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide

C29H29BrF4N2O3 — CID 54580864

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1.[Br-]
InChIInChI=1S/C29H29F4N2O3.BrH/c30-22-5-4-6-23(17-22)34(18-20-15-25(31)28(33)26(32)16-20)29(36)38-27-19-35(11-9-21(27)10-12-35)13-14-37-24-7-2-1-3-8-24;/h1-8,15-17,21,27H,9-14,18-19H2;1H/q+1;/p-1/t21?,27-,35?;/m0./s1
InChIKeyCAKRLTNLKHYGIV-DFXIHDQSSA-M
MW609.46 g/mol
LogP3.08
Rot. Bonds8

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide (PubChem CID 54580864) has the molecular formula C29H29BrF4N2O3 and a molecular weight of 609.46 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide
PubChem CID54580864
Molecular FormulaC29H29BrF4N2O3
Molecular Weight609.46 g/mol
Exact Mass608.13
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1.[Br-]
InChIInChI=1S/C29H29F4N2O3.BrH/c30-22-5-4-6-23(17-22)34(18-20-15-25(31)28(33)26(32)16-20)29(36)38-27-19-35(11-9-21(27)10-12-35)13-14-37-24-7-2-1-3-8-24;/h1-8,15-17,21,27H,9-14,18-19H2;1H/q+1;/p-1/t21?,27-,35?;/m0./s1
InChIKeyCAKRLTNLKHYGIV-DFXIHDQSSA-M
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide (CID 54580864) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1.[Br-].
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide?
The InChIKey is CAKRLTNLKHYGIV-DFXIHDQSSA-M. The full InChI is InChI=1S/C29H29F4N2O3.BrH/c30-22-5-4-6-23(17-22)34(18-20-15-25(31)28(33)26(32)16-20)29(36)38-27-19-35(11-9-21(27)10-12-35)13-14-37-24-7-2-1-3-8-24;/h1-8,15-17,21,27H,9-14,18-19H2;1H/q+1;/p-1/t21?,27-,35?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide has a molecular weight of 609.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide is sourced from PubChem (CID 54580864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).